Journal of the Iranian Chemical Society最新文献

A novel thiocyanic-cobalt(II) complex, [Co(NCS)₄(C₆H₁₅N₂)₂], was successfully synthesized by reacting CoCl2·6H2O with 1-Ethylpiperazine and KSCN via an ambient temperature evaporation method. The complex was thoroughly characterized using a suite of experimental and computational techniques, including Single Crystal X-ray Diffraction SC-XRD, FTIR}$ and UV-Vis spectroscopy, ATG-ATD/DSC thermal analysis, Hirshfeld Surface Analysis HSA, impedance spectroscopy, and biological assays (antimicrobial activity and molecular docking). SC-XRD revealed that the complex crystallizes in the monoclinic system with the P2₁ space group, featuring a tetrahedral Co(II) coordination environment. HSA confirms that the structure is primarily stabilized by strong N—H…S hydrogen bonds. UV-Vis and FTIR analyses were consistent with the crystal structure, while thermal analysis demonstrated stability up to 28 °C before decomposition in the [28–600]°Crange.Crucially, impedance spectroscopy revealed fascinating electrical behavior, yielding a high AC conductivity of 1.2 10^− 4S/cm at 450 K, which strongly suggests the complex is a promising component for electronic chip applications under specific conditions. Furthermore, the complex exhibits significant dual biological activity: molecular docking against the malaria protein 7F3Y confirmed a stable and specific interaction with a remarkable binding affinity of -8.5 kcal/mol. In parallel, the complex displayed potent antimicrobial activity, notably acting as an inhibitor against Staphylococcus aureus with a minimum inhibitory concentration MIC of 3.125 g/mL. These combined findings position the [Co(NCS)₄(C₆H₁₅N₂)₂] complex as a versatile, multi-functional material with strong potential in both electronics and pharmaceutical development.

A new series of sixteen (Z)-2-(1-(4-chlorophenyl)cyclohexanecarboxamido)-N’-arylidenoacetohydrazide derivatives (8a–8p) were synthesized from a hydrazide intermediate via condensation with various substituted aromatic aldehydes. All compounds were confirmed using ¹H NMR, ¹³C NMR, mass spectrometry, elemental analysis, and IR spectroscopy. To explore their antimicrobial potential, in silico molecular docking studies were performed against Escherichia coli Topoisomerase IV (PDB ID: 3FV5). The docking results revealed that compounds 6, 8d, 8g, and 8m exhibited the most favorable binding affinities, with significant interactions involving key active site residues such as ARG132, GLU46, and MET74. These lead molecules demonstrated interaction profiles comparable to the reference inhibitor 1EU, suggesting their potential as promising antibacterial scaffolds. The present study underscores the utility of cyclohexane-carboxamido hydrazide scaffolds for designing novel antimicrobial agents with enhanced binding and pharmacophoric features.

M₅(PO₄)₃Cl: Eu²⁺, Mn²⁺(M = Ca, Sr, Ba) phosphors were prepared by solid-state reaction at different high temperatures in reduced atmosphere. The crystal structure, photoluminescence emission(PL)/ photoluminescence excitation(PLE) spectra, luminescence properties and energy transfer effects were studied. From the PL/PLE spectra under the excitation at 390 nm, the excitation bands of Mn²⁺ were found to overlap with the emission bands of Eu²⁺. Furthermore, the overlapping degree in Sr₅(PO₄)₃Cl: Eu²⁺, Mn²⁺phosphors were observed to be broader than that of Ca₅(PO₄)₃Cl: Eu²⁺, Mn²⁺phosphors. Of Eu²⁺, Mn²⁺ co-doped M₅(PO₄)₃Cl (M = Ca, Sr, Ba) phosphors, the Ca₅(PO₄)₃Cl: Eu²⁺, Mn²⁺ and Sr₅(PO₄)₃Cl: Eu²⁺, Mn²⁺ showed two emission peaks respectively: the blue and orange-reddish bands, which can be assigned to the 4f → 5d transition of Eu²⁺ and ⁶A₁(⁶S) to ⁴E(⁴D),⁴T₂(⁴D), [⁴A₁(⁴G),⁴E(⁴G)], ⁴T₂(⁴G) and ⁴T₁(⁴G) transition of Mn²⁺. The decay time for Eu²⁺ was found to decrease with increase of Mn²⁺ content, which is a strong evidence for the energy transfer from Eu²⁺ to Mn²⁺. The transfer efficiency approaches its maximum value of 0.05 in Ca_4.97−n(PO₄)₃Cl:0.03Eu²⁺, nMn²⁺. For Sr_4.9−n(PO₄)₃Cl:0.1Eu²⁺, nMn²⁺, the value is 0.47. The Eu²⁺, Mn²⁺ co-doped M₅(PO₄)₃Cl (M = Ca, Sr) may have a potential application for white LEDs.

The methodical conceptualization and fabrication of novel compounds demonstrating both effectiveness and safety profiles has consistently posed a significant challenge in pharmaceutical development. Recent investigations have revealed that oxadiazole serves as the biologically active component present in an array of chemical entities. Derivatives of oxadiazole demonstrate a spectrum of biological activities, including antibacterial, anti-inflammatory, antitubercular, antifungal, antidiabetic, and anticancer properties. These compounds are known to exist in four regioisomeric forms, specifically 1,3,4-oxadiazole, 1,2,3-oxadiazole, 1,2,4-oxadiazole, and 1,2,5-oxadiazole. The extensive and potent biological activities of 1,3,4-oxadiazole and its derivatives have become important pharmacological scaffolds particularly in the therapeutic management of cancer. Many aromatic, tri-, di and heterocyclic substituted derivatives of 1,3,4-oxadiazole have been documented to exhibit substantial anticancer efficacy. The goal of this review article is to present a thorough and organized summary of compounds that include oxadiazole derivatives. Additionally, The synthetic processes that result in the production of oxadiazoles are investigated alongside their biological relevance.

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DMF has become a multifaceted solvent and is significantly contributing to synthetic organic transformations. DMF enhances solubility and reactivity while also acting as a moderate C1 source or stabilizing agent in numerous organic transformations. Quinoline-C3-carbaldehyde is a recognized starting precursor that can be transformed into a wide array of quinoline based scaffolds. The literature revealed that DMF has been employed in the synthetic exploration of quinoline-C3-carbaldehyde towards the development of quinoline based molecular hybrids. Multiple transformations, such as the Heck reaction, Michael addition, Suzuki-Miyaura coupling, Sonogashira coupling, cross-coupling, C-H functionalization, [3 + 2] cyclization, deamidation, dehydrogenation, aromatization, nucleophilic/electrophilic substitution, and various transition-metal catalyzed reactions, were successfully executed in the past years to unfold the role of DMF as a solvent. This is the first review that underscores the significant use of DMF in the synthetic exploration of quinoline-C3-carbaldehyde to construct interesting and valuable quinoline based molecular architectures.

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This paper presents a new Azo dye that was prepared from the reaction of the Benzene-1,2-diamine and 1-(2,4,6-Trihydroxy-phenyl)-ethanone, Azo dye was used to prepare a new series of complexes with general formula: [Co₂(H₄L)Cl₂(H₂O)₄] and [M₂(H₄L)Cl₄(H₂O)₂] (M = Cr^+ 3, Fe^+ 3,Rh^+ 3 and Ru^+ 3). The prepared materials were different measurements including to infrared, ultraviolet-visible, and mass spectrometry, as well as thermo gravimetric analysis, differential calorimetry, and elemental analysis. Conductivity, magnetic susceptibility, metal content, and chlorine content of the complexes were also assessed. The complexes prepared from the dye were used to determine their ability to inhibit free radicals by measuring their antioxidant capacity using DPPH as a free radical and ascorbic acid as a standard substance, and determining the IC₅₀ value. The ability to inhibit free radicals of the compounds varied according to the IC₅₀ value and its comparison with ascorbic acid. The ligand gave the highest ability to inhibit free radicals compared to the rest of the compounds The results are as follows (Ligand ˃Ascorbic acid ˃[Fe₂(H₄L)Cl₄(H₂O)₂]˃ [Co₂(H₄L)Cl₂(H₂O)₄]˃ [Ru₂(H₄L)Cl₄(H₂O)₂]˃ [Rh₂(H₄L)Cl₄(H₂O)₂] ˃[Cr₂(H₄L)Cl₄(H₂O)₂]. The effectiveness of compounds as anticancer agents has been MCF-7 studied. Use five concentrations for each compound. The average percentage of cell survival was calculated. It has been found that the highest inhibition of cancer cells. The ligand, iron complex and cobalt complex respectively.

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A single-step procedure was used to create a colorimetric sensor based on barbituric acid, which was used to detect metal ions (Hg²⁺). When Hg²⁺ ions was incorporated to CH₃OH medium of sensor 1, a decrease in absorption intensity peak at 405 nm accompanied with colour variation from colourless to dark yellow in visible light was noticed. The association coefficient was found to be of the order of 10⁶ M^− 1. Also, that there was steady growth in absorbance band at 405 nm with the incorporation of cysteine in the solution of 1 + Hg²⁺ complex. The sensor 1 was also utilized for the recognition of Hg²⁺ ions in actual water samples. Also, owing to colorimetric alterations in visible light, the sensor 1 was employed in imperceptible ink applicability and smartphone Colorimetric App.

A new series of homo- and heteroleptic Zn(II) and Cd(II) complexes has been synthesized using proline and N-donor ligands and characterized using FT-IR, NMR, and TGA/DSC techniques. In FT-IR spectra, the disappearance of the broad OH band and the appearance of new vibrational bands for Zn–O, Zn–N, Cd–O, and Cd–N indicate the formation of complexes. In ¹³C-NMR and ¹H-NMR spectra, the downfield shift in C = O, sharpness in the N–H peak, and additional peaks of hetero-ligands also validate the complex formation. Additionally, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) provided insights into the complexes’ thermal stability and decomposition behavior. The main objective of this work was to explore the influence of amino acid–based coordination on the structural, electronic, and biological properties of Zn(II) and Cd(II) complexes. The novelty of this study lies in the use of proline as a biocompatible ligand framework, combined with diverse N-donor co-ligands, to achieve tunable DNA-binding affinity and antioxidant activity. UV–Visible spectroscopy and cyclic voltammetry confirmed significant intercalative binding interactions with DNA, while docking and antioxidant assays revealed promising bioactive potential. The results suggest potential applications of these complexes in medicinal and bioinorganic chemistry.

The development of low-cost and sustainable adsorbents for dye removal is a critical step toward efficient wastewater treatment. In this study, activated carbon (ACZS) was synthesized from Ziziphus seed waste (ZS) via H₃PO₄ chemical activation under different acid-to-biomass ratios (0.5:1–3:1 w/w) and activation temperatures (300–600 °C). The optimal conditions (2:1 ratio at 400 °C) yielded activated carbon with an amorphous structure, a BET surface area of 33.44 m²/g, and a porous morphology, which contributed to its high adsorption performance. The characterization techniques used in this study include Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray Spectroscopy (EDX), Fourier Transform Infrared Spectroscopy (FTIR), Brunauer–Emmett–Teller (BET) analysis, X-ray Diffraction (XRD), and High-Resolution Transmission Electron Microscopy (HRTEM). Batch adsorption experiments revealed that removal efficiency was strongly influenced by pH, initial dye concentration, adsorbent dose, contact time, and temperature. The maximum adsorption capacity was 566.92 mg/g, with a removal efficiency of 94.23% at pH 6 and a crystal violet (CV) concentration of 200 mg/L. Adsorption performance decreased with increasing temperature and higher dye concentrations, but improved with increased adsorbent dosage and extended contact times. Isotherm analysis showed that the adsorption followed the Freundlich model, indicating multilayer adsorption, while the pseudo-second-order model best described kinetic data. Thermodynamic parameters (ΔH, ΔG, ΔS) confirmed that the adsorption process was exothermic and spontaneous. Furthermore, molecular dynamics (MD) simulations demonstrated that CV molecules predominantly interact with the carbon surface through Van der Waals forces in a parallel orientation, supporting a physisorption mechanism. The high efficiency, reusability, and absence of secondary pollution highlight ACZS as a scalable and sustainable solution for treating dye-contaminated wastewater.